Quantum-mechanical calculations of the potential energy surfaces of triplet states

2006 ◽  
pp. 1-71 ◽  
Author(s):  
Alain Devaquet
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Triplet States ◽  
Quantum Mechanical Calculations ◽  
Energy Surfaces

Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

1998 ◽  
Vol 109 (17) ◽  
pp. 7224-7237 ◽  
Author(s):  
J. F. Castillo ◽  
B. Hartke ◽  
H.-J. Werner ◽  
F. J. Aoiz ◽  
L. Bañares ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Molecular Beam ◽  
Quantum Mechanical ◽  
Energy Surfaces

Mapping the Potential Energy Surfaces of the 1,6-Diphenyl-1,3,5-hexatriene Ground and Triplet States

1999 ◽  
Vol 121 (5) ◽  
pp. 895-902 ◽  
Author(s):  
Jack Saltiel ◽  
Janell M. Crowder ◽  
Shujun Wang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Triplet States ◽  
Energy Surfaces

Experimental and quantum mechanical study of the H+D2 reaction near 0.5 eV: The assessment of the H3 potential energy surfaces

1998 ◽  
Vol 108 (15) ◽  
pp. 6160-6169 ◽  
Author(s):  
Luis Bañares ◽  
F. J. Aoiz ◽  
Victor J. Herrero ◽  
Michael J. D’Mello ◽  
Britta Niederjohann ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Energy Surfaces

scholarly journals Accurate reproducing kernel-based potential energy surfaces for the triplet ground states of N2O and dynamics for the N + NO ↔ O + N2 and N2 + O → 2N + O reactions

2020 ◽  
Vol 22 (33) ◽  
pp. 18488-18498 ◽  
Author(s):  
Debasish Koner ◽  
Juan Carlos San Vicente Veliz ◽  
Raymond J. Bemish ◽  
Markus Meuwly
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Vibrational Relaxation ◽  
Potential Energy Surfaces ◽  
Reproducing Kernel ◽  
Energy Surface ◽  
Ground States ◽  
Triplet States ◽  
Dynamical Study ◽  
Energy Surfaces

Reproducing kernel-based potential energy surface based on MRCI+Q/aug-cc-pVTZ energies for the triplet states of N2O and quasiclassical dynamical study for the reaction, dissociation and vibrational relaxation.

Dimers of the major components of the atmosphere: Realistic potential energy surfaces and quantum mechanical prediction of spectral features

2001 ◽  
Vol 3 (18) ◽  
pp. 3891-3894 ◽  
Author(s):  
V. Aquilanti ◽  
M. Bartolomei ◽  
D. Cappelletti ◽  
E. Carmona-Novillo ◽  
F. Pirani
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Spectral Features ◽  
Realistic Potential ◽  
Mechanical Prediction ◽  
Energy Surfaces

Ab initio calculation of potential energy surfaces for the three lowest triplet states (1 3A′′,1 3A,2 3A′′) of PH(X,A)–He

1997 ◽  
Vol 106 (18) ◽  
pp. 7637-7641 ◽  
Author(s):  
Ch. Kolczewski ◽  
K. Fink ◽  
V. Staemmler ◽  
L. Neitsch
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Ab Initio Calculation ◽  
Potential Energy Surfaces ◽  
Triplet States ◽  
Energy Surfaces
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